EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Penicisulfuranol E
	Molecular Formula	C23H28N2O9S2
	IUPAC Name*	(2R,3R,6'aS,7'R,10'R,10'aS,11'aR)-7',10',10'a-trihydroxy-6,7-dimethoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro[3H-1-benzofuran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione
	SMILES	CN1C(=O)[C@@]2(C[C@@]3([C@@H](C=C[C@H]([C@@H]3ON2C(=O)[C@@]14[C@@H](C5=C(O4)C(=C(C=C5)OC)OC)SC)O)O)O)SC
	InChI	InChI=1S/C23H28N2O9S2/c1-24-19(28)22(36-5)10-21(30)14(27)9-7-12(26)17(21)34-25(22)20(29)23(24)18(35-4)11-6-8-13(31-2)16(32-3)15(11)33-23/h6-9,12,14,17-18,26-27,30H,10H2,1-5H3/t12-,14-,17+,18-,21+,22-,23+/m1/s1
	InChIKey	NBQWNKSLYYEGEL-IXFSHVHNSA-N
	Synonyms	Penicisulfuranol E; CHEMBL4070482
	CAS	NA
	PubChem CID	137639231
	ChEMBL ID	CHEMBL4070482

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Alpha amino acids and der	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	540.6	ALogp:	-0.1
HBD:	3	HBA:	11
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	189.0	Aromatic Rings:	5
Heavy Atoms:	36	QED Weighted:	0.465

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.432	MDCK Permeability:	0.00001340
Pgp-inhibitor:	0.993	Pgp-substrate:	0.992
Human Intestinal Absorption (HIA):	0.943	20% Bioavailability (F20%):	0.845
30% Bioavailability (F30%):	0.954

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.178	Plasma Protein Binding (PPB):	84.68%
Volume Distribution (VD):	1.118	Fu:	8.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.934
CYP2C19-inhibitor:	0.03	CYP2C19-substrate:	0.897
CYP2C9-inhibitor:	0.11	CYP2C9-substrate:	0.119
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.089
CYP3A4-inhibitor:	0.376	CYP3A4-substrate:	0.954

ADMET: Excretion

Clearance (CL):

2.997

Half-life (T1/2):

0.749

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.319
Drug-inuced Liver Injury (DILI):	0.962	AMES Toxicity:	0.139
Rat Oral Acute Toxicity:	0.799	Maximum Recommended Daily Dose:	0.032
Skin Sensitization:	0.229	Carcinogencity:	0.818
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.02

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC003546		0.885			D03DIG		0.288
ENC003549		0.819			D0L1JW		0.271
ENC003545		0.699			D04TDQ		0.271
ENC003595		0.684			D0D4HN		0.236
ENC003540		0.681			D09DHY		0.236
ENC004277		0.619			D02LZB		0.236
ENC003544		0.613			D0WE3O		0.234
ENC003738		0.610			D01FFA		0.229
ENC003659		0.500			D06GCK		0.228
ENC004276		0.426			D03SKD		0.226

*Note: the compound similarity was calculated by RDKIT.